5HI5
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![BU of 5hi5 by Molmil](/molmil-images/mine/5hi5) | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | Descriptor: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 light chain, ... | Authors: | Liu, S. | Deposit date: | 2016-01-11 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists. Sci Rep, 6, 2016
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5IKP
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![BU of 5ikp by Molmil](/molmil-images/mine/5ikp) | Crystal structure of human brain glycogen phosphorylase bound to AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, Glycogen phosphorylase, brain form, ... | Authors: | Mathieu, C, Li de la Sierra-Gallay, I, Xu, X, Haouz, A, Rodrigues-Lima, F. | Deposit date: | 2016-03-03 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Insights into Brain Glycogen Metabolism: THE STRUCTURE OF HUMAN BRAIN GLYCOGEN PHOSPHORYLASE. J.Biol.Chem., 291, 2016
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1ESL
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![BU of 1esl by Molmil](/molmil-images/mine/1esl) | |
4US6
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![BU of 4us6 by Molmil](/molmil-images/mine/4us6) | New Crystal Form of Glucose Isomerase Grown in Short Peptide Supramolecular Hydrogels | Descriptor: | CALCIUM ION, GLYCEROL, MAGNESIUM ION, ... | Authors: | Gavira, J.A, Conejero-Muriel, M, Diaz-Mochon, J.J, Alvarez de Cienfuegos, L. | Deposit date: | 2014-07-03 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Influence of the Chirality of Short Peptide Supramolecular Hydrogels in Protein Crystallogenesis. Chem.Commun.(Camb.), 51, 2015
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1MOL
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4PRG
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![BU of 4prg by Molmil](/molmil-images/mine/4prg) | 0072 PARTIAL AGONIST PPAR GAMMA COCRYSTAL | Descriptor: | (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE, PROTEIN (PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA) | Authors: | Milburn, M.V. | Deposit date: | 1999-05-07 | Release date: | 1999-05-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A peroxisome proliferator-activated receptor gamma ligand inhibits adipocyte differentiation. Proc.Natl.Acad.Sci.USA, 96, 1999
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7JY3
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![BU of 7jy3 by Molmil](/molmil-images/mine/7jy3) | Structure of HbA with compound 23 (PF-07059013) | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one, Hemoglobin subunit alpha, ... | Authors: | Jasti, J. | Deposit date: | 2020-08-28 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease. J.Med.Chem., 64, 2021
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5AAR
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5A7T
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![BU of 5a7t by Molmil](/molmil-images/mine/5a7t) | Crystal structure of Sulfolobus acidocaldarius Trm10 at 2.4 angstrom resolution. | Descriptor: | DI(HYDROXYETHYL)ETHER, TRNA (ADENINE(9)-N1)-METHYLTRANSFERASE | Authors: | Van Laer, B, Roovers, M, Wauters, L, Kasprzak, J, Dyzma, M, Deyaert, E, Feller, A, Bujnicki, J, Droogmans, L, Versees, W. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and Functional Insights Into tRNA Binding and Adenosine N1-Methylation by an Archaeal Trm10 Homologue. Nucleic Acids Res., 44, 2016
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8IU0
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![BU of 8iu0 by Molmil](/molmil-images/mine/8iu0) | Cryo-EM structure of the potassium-selective channelrhodopsin HcKCR1 H225F mutant in lipid nanodisc | Descriptor: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, HcKCR1, PALMITIC ACID, ... | Authors: | Tajima, S, Kim, Y, Nakamura, S, Yamashita, K, Fukuda, M, Deisseroth, K, Kato, H.E. | Deposit date: | 2023-03-23 | Release date: | 2023-09-06 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Structural basis for ion selectivity in potassium-selective channelrhodopsins. Cell, 186, 2023
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8I4O
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![BU of 8i4o by Molmil](/molmil-images/mine/8i4o) | Design of a split green fluorescent protein for sensing and tracking an beta-amyloid | Descriptor: | Beta-amyloid, Split Green flourescent protein | Authors: | Taegeun, Y, Jinsu, L, Jungmin, Y, Jungmin, C, Wondo, H, Song, J.J, Haksung, K. | Deposit date: | 2023-01-20 | Release date: | 2023-11-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Engineering of a Fluorescent Protein for a Sensing of an Intrinsically Disordered Protein through Transition in the Chromophore State. Jacs Au, 3, 2023
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5A7Z
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![BU of 5a7z by Molmil](/molmil-images/mine/5a7z) | Crystal structure of Sulfolobus acidocaldarius Trm10 at 2.1 angstrom resolution. | Descriptor: | TRNA (ADENINE(9)-N1)-METHYLTRANSFERASE | Authors: | Van Laer, B, Roovers, M, Wauters, L, Kasprzak, J, Dyzma, M, Deyaert, E, Feller, A, Bujnicki, J, Droogmans, L, Versees, W. | Deposit date: | 2015-07-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and Functional Insights Into tRNA Binding and Adenosine N1-Methylation by an Archaeal Trm10 Homologue. Nucleic Acids Res., 44, 2016
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3LY2
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![BU of 3ly2 by Molmil](/molmil-images/mine/3ly2) | Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor | Descriptor: | 8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-7-methoxy-2H-chromen-2-one, MAGNESIUM ION, SULFATE ION, ... | Authors: | Shiau, A.K, Coyle, A.R, Hsien, J.H, Staszewski, L.M. | Deposit date: | 2010-02-26 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Water-soluble PDE4 inhibitors for the treatment of dry eye. Bioorg.Med.Chem.Lett., 20, 2010
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6M6Z
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![BU of 6m6z by Molmil](/molmil-images/mine/6m6z) | A de novo designed transmembrane nanopore, TMH4C4 | Descriptor: | TMH4C4 | Authors: | Lu, P, Xu, C, Reggiano, G, Xu, Q, DiMaio, F, Baker, D. | Deposit date: | 2020-03-16 | Release date: | 2020-06-24 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (5.9 Å) | Cite: | Computational design of transmembrane pores. Nature, 585, 2020
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7NBX
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![BU of 7nbx by Molmil](/molmil-images/mine/7nbx) | |
7ND0
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![BU of 7nd0 by Molmil](/molmil-images/mine/7nd0) | |
6XLU
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![BU of 6xlu by Molmil](/molmil-images/mine/6xlu) | Structure of SARS-CoV-2 spike at pH 4.0 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Zhou, T, Tsybovsky, Y, Olia, A, Kwong, P.D. | Deposit date: | 2020-06-29 | Release date: | 2020-08-12 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains. Cell Host Microbe, 28, 2020
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6XM3
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![BU of 6xm3 by Molmil](/molmil-images/mine/6xm3) | Structure of SARS-CoV-2 spike at pH 5.5, single RBD up, conformation 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Zhou, T, Tsybovsky, Y, Olia, A, Kwong, P.D. | Deposit date: | 2020-06-29 | Release date: | 2020-08-12 | Last modified: | 2021-12-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains. Cell Host Microbe, 28, 2020
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7DIJ
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![BU of 7dij by Molmil](/molmil-images/mine/7dij) | Falcilysin in complex with MK-4815 | Descriptor: | 1,2-ETHANEDIOL, 2-(aminomethyl)-3,5-ditert-butyl-phenol, ACETATE ION, ... | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | Deposit date: | 2020-11-19 | Release date: | 2021-12-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development. Cell Chem Biol, 31, 2024
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7DIA
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![BU of 7dia by Molmil](/molmil-images/mine/7dia) | Falcilysin in complex with mefloquine | Descriptor: | (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | Deposit date: | 2020-11-18 | Release date: | 2021-12-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development. Cell Chem Biol, 31, 2024
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7DI7
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![BU of 7di7 by Molmil](/molmil-images/mine/7di7) | Falcilysin in complex with chloroquine | Descriptor: | ACETATE ION, Falcilysin, N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE, ... | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | Deposit date: | 2020-11-18 | Release date: | 2021-12-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development. Cell Chem Biol, 31, 2024
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7ENL
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8CBH
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![BU of 8cbh by Molmil](/molmil-images/mine/8cbh) | SHP2 in complex with a novel allosteric inhibitor | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine | Authors: | di Fabio, R, Petrocchi, A. | Deposit date: | 2023-01-25 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors. Acs Med.Chem.Lett., 14, 2023
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2REL
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![BU of 2rel by Molmil](/molmil-images/mine/2rel) | SOLUTION STRUCTURE OF R-ELAFIN, A SPECIFIC INHIBITOR OF ELASTASE, NMR, 11 STRUCTURES | Descriptor: | R-ELAFIN | Authors: | Francart, C, Dauchez, M, Alix, A.J.P, Lippens, G. | Deposit date: | 1997-04-01 | Release date: | 1997-07-07 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Solution structure of R-elafin, a specific inhibitor of elastase. J.Mol.Biol., 268, 1997
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5WA5
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![BU of 5wa5 by Molmil](/molmil-images/mine/5wa5) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2017-06-24 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.172 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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